Chelate

Chelate is a simple parser for a bunch of molecular file format.

Supported formats:

• PDB
• MOL
• MOL2 (TRIPOS)
• CIF (CCDC, mmCIF)
• XYZ

Example

use chelate;

let (atoms, bonds) = chelate::from_file("data/147288.cif").unwrap();

assert_eq!(atoms.len(), 206);
assert_eq!(bonds.len(), 230);